Steven Kutarna, Wanzhen Chen, Ying Xiong, Runzeng Liu, Yufeng Gong and Hui Peng*,
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Screening of Indoor Transformation Products of Organophosphates and Organophosphites with an in Silico Spectral Database
Numerous transformation products are formed indoors, but they are outside the scope of current chemical databases. In this study, an in silico spectral database was established to screen previously unknown indoor transformation products of organophosphorus compounds (OPCs). An R package was developed that incorporated four indoor reactions to predict the transformation products of 712 seed OPCs. By further predicting MS2 fragments, an in silico spectral database was established consisting of 3509 OPCs and 28,812 MS2 fragments. With this database, 40 OPCs were tentatively detected in 23 indoor dust samples. This is the greatest number of OPCs reported to date indoors, among which two novel phosphonates were validated using standards. Twenty-four of the detected OPCs were predicted transformation products in which oxidation from organophosphites plays a major role. To confirm this, the in silico spectral database was expanded to include organophosphites for suspect screening in five types of preproduction plastics. A broad spectrum of 14 organophosphites was detected, with a particularly high abundance in polyvinyl chloride plastics and indoor end-user goods. This demonstrated the significant contribution of organophosphites to indoor organophosphates via oxidation, highlighting the strength of in silico spectral databases for the screening of unknown indoor transformation products.
期刊介绍:
ACS Measurement Science Au is an open access journal that publishes experimental computational or theoretical research in all areas of chemical measurement science. Short letters comprehensive articles reviews and perspectives are welcome on topics that report on any phase of analytical operations including sampling measurement and data analysis. This includes:Chemical Reactions and SelectivityChemometrics and Data ProcessingElectrochemistryElemental and Molecular CharacterizationImagingInstrumentationMass SpectrometryMicroscale and Nanoscale systemsOmics (Genomics Proteomics Metabonomics Metabolomics and Bioinformatics)Sensors and Sensing (Biosensors Chemical Sensors Gas Sensors Intracellular Sensors Single-Molecule Sensors Cell Chips Arrays Microfluidic Devices)SeparationsSpectroscopySurface analysisPapers dealing with established methods need to offer a significantly improved original application of the method.